(2R,6R)-11-methoxy-4-(pyridin-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 848414
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1ncccc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-24-14-5-6-15-16-10-21(9-13-4-2-3-7-20-13)11-19(16,18(22)23)12-25-17(15)8-14/h2-8,16H,9-12H2,1H3,(H,22,23)/t16-,19-/m1/s1
• InChIKey: SYUKBKRKMQJJOT-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-11-methoxy-4-(pyridin-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-11-methoxy-4-(pyridin-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-7-methoxy-2-(pyridin-2-ylmethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8771617
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1887509
• LogD (pH = 7.4): -1.2278534
• Log P: -1.1893282
• Molar Refractivity: 91.0559 cm^3
• Polarizability: 35.697212 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.66
• LOG S: -3.87
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4